methyl 4-[methyl-[2-(2-methylphenyl)acetyl]amino]butanoate

C15H21NO3 — CID 54943470

IUPACmethyl 4-[methyl-[2-(2-methylphenyl)acetyl]amino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)Cc1ccccc1C
InChIInChI=1S/C15H21NO3/c1-12-7-4-5-8-13(12)11-14(17)16(2)10-6-9-15(18)19-3/h4-5,7-8H,6,9-11H2,1-3H3
InChIKeyNQFAYEFHFSYWOL-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.95
Rot. Bonds6

About methyl 4-[methyl-[2-(2-methylphenyl)acetyl]amino]butanoate

methyl 4-[methyl-[2-(2-methylphenyl)acetyl]amino]butanoate (PubChem CID 54943470) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is methyl 4-[methyl-[2-(2-methylphenyl)acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[methyl-[2-(2-methylphenyl)acetyl]amino]butanoate
PubChem CID54943470
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Namemethyl 4-[methyl-[2-(2-methylphenyl)acetyl]amino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)Cc1ccccc1C
InChIInChI=1S/C15H21NO3/c1-12-7-4-5-8-13(12)11-14(17)16(2)10-6-9-15(18)19-3/h4-5,7-8H,6,9-11H2,1-3H3
InChIKeyNQFAYEFHFSYWOL-UHFFFAOYSA-N
XLogP1.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[methyl-[2-(2-nitrophenyl)acetyl]amino]butanoate
CID 60714518
methyl 4-[methyl-(2-pyridin-2-ylacetyl)amino]butanoate
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methyl 4-[3-(2-methoxyphenyl)propanoyl-methylamino]butanoate
CID 60714452
methyl 4-[(2,3-dimethylbenzoyl)-methylamino]butanoate
CID 54943241
ethane;methyl 2-(2-methylphenyl)acetate
CID 142489189
methyl 4-[methyl-[2-(1H-pyrazol-5-yl)acetyl]amino]butanoate
CID 79003930
methyl 4-[[2-(4-acetamidophenyl)acetyl]-methylamino]butanoate
CID 39491135
2-[2-[[(4-methoxy-4-oxobutyl)-methylamino]methyl]phenyl]acetic acid
CID 115463313
methyl 4-(N-ethyl-2-methylanilino)butanoate
CID 43377722
methyl 4-[(5-amino-2-methylbenzoyl)-methylamino]butanoate
CID 61290799
methyl 3-[[2-(2,6-dimethylphenoxy)acetyl]-methylamino]propanoate
CID 61031441
methyl 4-[(4-chloro-2-methylbenzoyl)-methylamino]butanoate
CID 103777319

Frequently Asked Questions

What is the IUPAC name of methyl 4-[methyl-[2-(2-methylphenyl)acetyl]amino]butanoate?
The IUPAC name of methyl 4-[methyl-[2-(2-methylphenyl)acetyl]amino]butanoate (CID 54943470) is methyl 4-[methyl-[2-(2-methylphenyl)acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-[methyl-[2-(2-methylphenyl)acetyl]amino]butanoate?
The canonical SMILES for methyl 4-[methyl-[2-(2-methylphenyl)acetyl]amino]butanoate is COC(=O)CCCN(C)C(=O)Cc1ccccc1C.
What is the InChIKey of methyl 4-[methyl-[2-(2-methylphenyl)acetyl]amino]butanoate?
The InChIKey is NQFAYEFHFSYWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-12-7-4-5-8-13(12)11-14(17)16(2)10-6-9-15(18)19-3/h4-5,7-8H,6,9-11H2,1-3H3.
What are the key properties of methyl 4-[methyl-[2-(2-methylphenyl)acetyl]amino]butanoate?
methyl 4-[methyl-[2-(2-methylphenyl)acetyl]amino]butanoate has a molecular weight of 263.34 g/mol, XLogP of 1.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methyl-[2-(2-methylphenyl)acetyl]amino]butanoate is sourced from PubChem (CID 54943470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).